What's New?

In a word, everything!

SingleCrystal 4 is an entirely-new program, developed from scratch for the very-latest Mac operating systems (including macOS 10.15 "Catalina"). Every line of code has been rewritten, with an entirely-new, object-oriented architecture, multi-core performance, and a new fully-interactive interface design.

State-of-the-art design

SingleCrystal 4 is a state-of-the-art, 64-bit multi-processor, multi-touch, multi-pattern application.

  • Object-oriented design using native Objective-C/Cocoa code.

  • 64-bit precision used for all calculations and storage.

  • Multi-processor design for improved performance.

  • Multi-touch rotation, zooming and scrolling with a trackpad.

  • Drag-and-drop patterns between windows.

Built for Mac

SingleCrystal has always been a native Mac program. And the results speak for themselves:-

  • Retina display: gorgeous high-resolution graphics on the latest Macs.

  • Dark Mode.

  • Full-screen mode including "Spaces" support.

  • Document tabs.

  • Haptic feedback: feel your reflexions!

  • Dedicated Touch Bar interface (MacBook Pro) with powerful controls for rotation and scaling.

  • Quick Look thumbnails and previews, including multi-structure previews.

  • Security-compliant sandboxed application, with hardened runtime and officially notarized by Apple. SingleCrystal works with system "Gatekeeper" to help keep your Mac safe from malware and viruses.

Beautiful New Interface

The program was designed to maximize your productivity, by placing controls at your fingertips, but without crowding the interface. The Patterns List, Reflexions List and Inspectors are all available in the main document window (and can be toggled open or closed). In addition, much functionality is available via popover windows.

  • Integrated document window with Patterns List, Reflexions List, Diffraction View, Stereogram View and Inspector.

  • Includes built-in colour themes: "Dark", "Light" and "CRT Green".

  • Peak tips, with expandable info display.

  • Stereogram Pole tips with View direction and editing shortcuts.

  • Preferences window with atomic scattering factor browser.

Multi-Pattern Design

SingleCrystal 4 lets you work with multiple simulated and observed patterns - all in the same document. Each pattern is represented by its own thumbnail, can be moved, copied, duplicated, or dragged into another document window.

  • Organise multiple patterns using the new Patterns List.

  • Quickly browse multiple patterns using arrow keys.

  • Lock individual patterns, to allow precise orientation control of domain boundaries, twins, etc.

Build New Simulations

SingleCrystal 4 lets you generate new diffraction simulations from scratch, thanks to its in-built crystal editor, which features full symmetry handling.

  • Create a new "crystal" pattern within the program.

  • Edit existing crystal structures, with complete control over symmetry, cell parameters - and all aspects of the asymmetric unit.

  • Visualize a crystal structure by sending its data directly to CrystalMaker by the new Visualize command.

  • Export crystal structures as CIF or CMTX files.

Advanced Picture Control

Whereas earlier versions of SingleCrystal treated observed diffraction patterns as mere pictures, SingleCrystal 4 now processes them at the pixel level. This means you can apply a range of image-processing options, including gradient display and intensity threshold settings.

  • Colourize images with variable transparency and custom tints.

  • Gradient display option: choose from a range of mono- or poly-chromatic gradients (each with a "reverse" option).

  • Specify minimum and maximum intensity thresholds; outliers can either be rendered transparent, or shown saturated. This allows you to make image backgrounds transparent, and/or to emphasize intensity changes by compressing the intensity gradient over a particular range.

  • Custom opacity control - allows you to stack multiple observed patterns.

  • Real-time image resolution/pixel-spacing and size controls (SingleCrystal will load images using their embedded resolution settings - but these can easily be overridden, if necessary).

  • Fast picture manipulation. Changing intensity thresholds and colour scales is designed for quick on-screen updates, with a deferred (background) refresh when needed.

Powerful Stereographic Projections

Stereographic projections are now fully customizable, with faster graphics and more-sophisticated multi-pole options.

  • Easily browse and sort lists of Poles using the new Poles Inspector.

  • Group Poles by symmetry or N-value, for easy control over visibility, colouring, etc.

  • Work with Miller-Bravais indices (trigonal and hexagonal systems).

  • Automatically colour poles by symmetry, N-value, pattern- or text colour.

  • Display Small Circles - with arbitrary angles (as well as Great Circles).

  • Compare multiple projection sets for multiple simulations.

  • New "Pole Tips" with view direction and editing shortcuts.

  • Wide range of display options, including background, rendered "sphere effect", major/minor stereonet options.

  • Haptic feedback makes it easier to locate existing poles in the stereogram, as well as feeling "notches" in the stereonet dial.

Real-Time Parameter Control

SingleCrystal provides a wide range of Inspectors for controlling all aspects of the diffraction simulation, pattern display, stereographic projections (and pole listing) - plus screen overlay tools.

A new "fast intensity mode" allows interactive control over many structural parameters, including cell parameters and site occupancies.

  • Simulation Inspector - with real-time control over experiment (wavelength/voltage, camera length/constant, beam convergence, etc.), detector (spot width, intensity saturation, gamma correction), sample thickness (for TEM simulations), unit cell parameters (including volume), plus all site occupancies.

  • Display Inspector - for interactive pattern colouring, systematic absence control, label plotting, positional parameters and background.

  • Poles Inspector - tabulate stereogram poles, with control over visibility, indices, plane/vector toggle, pole and labelling control, plus control over trace angle/visibility and colouring.

  • Projections Inspector - control all aspects of the stereographic projection, including line widths, pole sizes, labelling, fonts, etc.

  • Overlay Inspectors - individual inspectors for each of the overlay tools: Scale Bar, Ruler, Protractor and Grid.

Diffraction Profiles

Use the Ruler tool to define a cross section through one or more stacked diffraction patterns.

  • Ruler-controlled sections.

  • User-defined profile width (integrate over multiple pixels).

  • Invert option.

  • Interactive display in floating graph window.

  • Copy/export graphics.

Live Intensity Mode

When using SingleCrystal 4 with CrystalMaker 10.5 or later, you can directly link intensities in SingleCrystal to the crystal structure in CrystalMaker. This allows you to edit the crystal interactively in CrystalMaker (e.g., moving atoms by clicking-and-dragging them, editing their site occupancies) - and see the results directly in SingleCrystal.

CrystalMaker 10.5's new "Add" and "Replace" diffraction commands are now supported by SingleCrystal.

Searchable Reflexions List

SingleCrystal 4 lets you keep track of your reflexions at all times, in the main document (earlier versions used a modal sheet or dialog), with a search capability.

  • Search field lets you quickly find a reflexion in the list. You can enter indices without spaces for simple reflexions (e.g., "111") but will require spaces for indices greater than 9, or for any negative indices).

  • Double-click a list row to show the corresponding reflexion on screen.

  • Filter the reflexions list to choose between Visible reflexions, all reflexions, and or systematic absences.

  • Plotted reflexions can be located in the reflexions list by using a button in the reflexion's Peak Tip popover.

  • Display the list in a horizontal or a vertical layout (the latter lets you maximize the number of reflexions shown).

Scale Bar

SingleCrystal 4 can display a scale bar showing your choice of screen units. You can drag the scale bar to different parts of the screen, edit its size (width and target length), as well as colouring and font size.

Smarter Working

Older versions of SingleCrystal used modal screen tools: "Rotate", "Arrow", "Move", "Magnify", etc. The new version dispsenses with these, and instead allows multiple operations without having to switch into and out of different control modes.

  • You can rotate the pattern using the same multi-touch gestures as in CrystalMaker (trackpad "scroll" gestures plus the "rotate" gesture for the screen Z-axis).

    Users without trackpads can use their "magic mouse" to rotate (hold the shift key down to rotate about the screen Z-axis).

  • Click-and-drag a pattern to move it (or use the Display Inspector to set its offsets).

  • Double-click anywhere to magnify a pattern; shift-double-click to zoom out.

    To smoothly change the magnification, either use multi-touch gestures (expand or pinch), or hold down the command key and rotate use the mouse wheel.

  • Hovering over a simulated diffraction spot causes its Info Tip to appear; clicking on a diffraction spot causes it to become selected, allowing you to shift-click on other spots to measure their distances and angles.

Preferences Panel

For the first time, you can review all of your SingleCrystal default settings, thanks to the tabbed Preferences panel. This includes general settings, simulation parameters, labelling-, colouring- and stereographic projection settings - as well as an integrated atomic scattering factors browsers (with graphical preview).

Other Changes

SingleCrystal 4 includes a plethora of "under-the-hood" changes, designed to improve usability and performance.

  • Redesigned Grid. The Grid tool has been redesigned to make it much easier to use. The Grid is now inset within its outer parallelogram, so its outer points do not move when the number of divisions is changed. Extensive customization is now possible via a dedicated Grid Inspector.

  • Clearer Overlay Tools. SingleCrystal uses larger fonts, for easier display, and tools will resize in step with their text sizes - making it easier to measure complex patterns.

  • SingleCrystal 3's "status bar" buttons have been replaced by toolbar buttons for Magnification, Camera Length and Saturation. Note that these show drop-down menus, letting you apply preset values.

  • Detachable Rotator popover. You can use the Rotator popover to precisely rotate your crystals. Note that the rotator "belongs" to the particular document in which it was found - it cannot be used to control other windows.

  • Grid fitting results are displayed in a popup menu in the Grid Inspector. The orientation, and fitting error, is given for the top twenty orientations.

  • Miller-Bravais (4-index) notation is used in the Reflexions list, where appropriate.

  • New "Auto Saturate" intensity scaling option. This scales the plotted (screen) intensities to give an optimum (mean intensity) result.

  • Improved graphics display at low magnifications: peaks are corrected for the effects of magnification, giving a more realistic look.

  • Symbols used for systematic absences can now be scaled (previously, the symbols were always drawn at a constant size, which was based on the spot width). The opacity of the symbols can also now be set.

  • A progress bar is now shown during slow intensity calculations (the actual intensity calculations are now done in the background).

  • Unlike earlier versions of the software, diffraction patterns are now plotted using an absolute intensity scale, rather than a relative scale. This facilitates the comparison of intensities from different patterns. (Previously, screen intensities - that is the darkening of plotted points - were scaled relative to the most-intense reflexion for a particular structure.)

    As part of the multi-pattern comparison, intensities are now shown per unit volume, rather than per unit cell. In other words, intensity is now proportional to the square of the structure factor divided by unit cell volume squared. (The structure factor is the amplitude scattered per unit cell, so we need to divide this by the unit volume.)

  • Screen intensities include a wavelength correction (absolute intensity has a dependence on λ3), so changing the wavelength in the program will result in changes to the screen display.

  • Because of the changes to the screen intensity algorithm, when opening SingleCrystal 2 or 3 document ("session files"), saved intensities are auto-scaled. This may result in a slightly different display compared to when the original file was saved.

  • Finally, please note that the changed Mac system requirements. The minimum version of MacOS is now 10.12 "Sierra". Earlier systems, including 10.10 "Yosemite" are no longer supported.

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